CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193511_s0 (106841)

Formula C₁₆H₁₈O₁₁

MW 386.31

InChIKey CTCLRATUFBSGMO-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.99

logP -1.445

PSA 183.21

MR 86.2332

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -409.08054

PM7_Total_Energy_ev -5455.4864

PM7_Electronic_Energy_ev -38590.67503

PM7_Dipole_Debye 2.37167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 377.48

PM7_COSMO_Volue_cubic_ang 413.46

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 3.0811774244531547

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{S})-6-[(~{E})-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(cc(c(c1O)O)OC)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]2O)O)O)cc(c1O)O

InChI 1/C16H18O11/c1-25-8-5-6(4-7(17)10(8)19)2-3-9(18)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2-5,11-14,16-17,19-22H,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C16H18O11/c1-25-8-5-6(4-7(17)10(8)19)2-3-9(18)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2-5,11-14,16-17,19-22H,1H3,(H,23,24)/b3-2+/t11-,12+,13+,14-,16+/m0/s1

AuxInfo 1/1/N:16,7,8,1,2,3,4,5,9,6,13,12,14,11,10,15,20,17,21,24,23,25,18,22,26,27,19/E:(23,24)/F:16,7,8,1,2,3,4,5,9,6,13,12,14,11,10,15,20,17,21,24,23,25,22,18,26,27,19/rA:45cCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;s10;s11;s12;s13;s14;;d9;d10;s11s15;s4;s6;s10;s12;s13;s14;s5s16;s9s15;s1;s2;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s20;s21;s22;s23;s24;s25;/rC:4.8616,4.8242,0;3.2336,5.424,0;3.8756,4.6573,0;5.2091,5.7674,0;3.5811,6.3672,0;4.5706,6.5437,0;3.5299,3.7189,0;2.5444,3.5492,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.282,8.0732,0;2.8385,1.8422,0;-.5734,3.2096,0;0,2.0104,0;6.1951,5.9343,0;4.9163,7.482,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.9391,7.1339,0;1.2132,2.441,0;5.1809,4.4394,0;2.741,5.3384,0;3.8498,3.3346,0;2.2245,3.9334,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.7517,7.9018,0;2.8123,8.2447,0;3.4535,8.5429,0;6.5139,5.549,0;5.4091,7.5669,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI193511_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193511_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193511_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193511_s0.sdf

Formula	C₁₆H₁₈O₁₁
MW	386.31
InChIKey	CTCLRATUFBSGMO-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.99
logP	-1.445
PSA	183.21
MR	86.2332
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-409.08054
PM7_Total_Energy_ev	-5455.4864
PM7_Electronic_Energy_ev	-38590.67503
PM7_Dipole_Debye	2.37167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	377.48
PM7_COSMO_Volue_cubic_ang	413.46
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	3.0811774244531547
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{S})-6-[(~{E})-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(cc(c(c1O)O)OC)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]2O)O)O)cc(c1O)O
InChI	1/C16H18O11/c1-25-8-5-6(4-7(17)10(8)19)2-3-9(18)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2-5,11-14,16-17,19-22H,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C16H18O11/c1-25-8-5-6(4-7(17)10(8)19)2-3-9(18)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2-5,11-14,16-17,19-22H,1H3,(H,23,24)/b3-2+/t11-,12+,13+,14-,16+/m0/s1
AuxInfo	1/1/N:16,7,8,1,2,3,4,5,9,6,13,12,14,11,10,15,20,17,21,24,23,25,18,22,26,27,19/E:(23,24)/F:16,7,8,1,2,3,4,5,9,6,13,12,14,11,10,15,20,17,21,24,23,25,22,18,26,27,19/rA:45cCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;s10;s11;s12;s13;s14;;d9;d10;s11s15;s4;s6;s10;s12;s13;s14;s5s16;s9s15;s1;s2;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s20;s21;s22;s23;s24;s25;/rC:4.8616,4.8242,0;3.2336,5.424,0;3.8756,4.6573,0;5.2091,5.7674,0;3.5811,6.3672,0;4.5706,6.5437,0;3.5299,3.7189,0;2.5444,3.5492,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.282,8.0732,0;2.8385,1.8422,0;-.5734,3.2096,0;0,2.0104,0;6.1951,5.9343,0;4.9163,7.482,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.9391,7.1339,0;1.2132,2.441,0;5.1809,4.4394,0;2.741,5.3384,0;3.8498,3.3346,0;2.2245,3.9334,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.7517,7.9018,0;2.8123,8.2447,0;3.4535,8.5429,0;6.5139,5.549,0;5.4091,7.5669,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI193511_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193511_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193511_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193511_s0.sdf